N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide

C28H35N3O7S — CID 10120294

IUPACN-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C28H35N3O7S/c1-36-27-12-3-21(17-28(27)37-2)30-39(34,35)26-10-4-22(5-11-26)31-15-13-20(14-16-31)29-18-24(33)19-38-25-8-6-23(32)7-9-25/h3-12,17,20,24,29-30,32-33H,13-16,18-19H2,1-2H3/t24-/m0/s1
InChIKeyKSESPIKPEAGLDY-DEOSSOPVSA-N
MW557.67 g/mol
LogP3.21
Rot. Bonds12

About N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide

N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide (PubChem CID 10120294) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide
PubChem CID10120294
Molecular FormulaC28H35N3O7S
Molecular Weight557.67 g/mol
Exact Mass557.22
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)cc1OC
InChIInChI=1S/C28H35N3O7S/c1-36-27-12-3-21(17-28(27)37-2)30-39(34,35)26-10-4-22(5-11-26)31-15-13-20(14-16-31)29-18-24(33)19-38-25-8-6-23(32)7-9-25/h3-12,17,20,24,29-30,32-33H,13-16,18-19H2,1-2H3/t24-/m0/s1
InChIKeyKSESPIKPEAGLDY-DEOSSOPVSA-N
XLogP3.21
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
N-[4-[[4-[4-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]acetamide
CID 22220447
4-[3-[[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]amino]-2-hydroxypropoxy]phenol
CID 18767785
N-[4-[4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]cyclopentanecarboxamide
CID 45183357
3,4-dimethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]benzenesulfonamide
CID 90595972
N-cyclopentyl-4-[4-[[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]benzamide
CID 42480876
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
CID 103201565
2-[4-(cyclopentylsulfamoyl)phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 45375249
2-methoxy-5-[(4-morpholin-4-ylphenyl)sulfamoyl]benzamide
CID 39324008
1-(cyclopentylamino)-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110181265

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide (CID 10120294) is N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide?
The InChIKey is KSESPIKPEAGLDY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-36-27-12-3-21(17-28(27)37-2)30-39(34,35)26-10-4-22(5-11-26)31-15-13-20(14-16-31)29-18-24(33)19-38-25-8-6-23(32)7-9-25/h3-12,17,20,24,29-30,32-33H,13-16,18-19H2,1-2H3/t24-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide?
N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide has a molecular weight of 557.67 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 10120294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).